3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline

C48H30N4 — CID 142621894

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline (PubChem CID 142621894) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline.

Molecular Properties

• Compound Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline
• PubChem CID: 142621894
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccccc5nc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)cc1
• InChI: InChI=1S/C48H30N4/c1-3-14-31(15-4-1)46-50-47(32-16-5-2-6-17-32)52-48(51-46)36-20-13-19-33(28-36)42-29-34-18-7-12-25-44(34)49-45(42)35-26-27-41-39-23-9-8-21-37(39)38-22-10-11-24-40(38)43(41)30-35/h1-30H
• InChIKey: WTICKOUNQDIRIM-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline?

The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline (CID 142621894) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline.

What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline?

The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccccc5nc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)cc1.

What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline?

The InChIKey is WTICKOUNQDIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-14-31(15-4-1)46-50-47(32-16-5-2-6-17-32)52-48(51-46)36-20-13-19-33(28-36)42-29-34-18-7-12-25-44(34)49-45(42)35-26-27-41-39-23-9-8-21-37(39)38-22-10-11-24-40(38)43(41)30-35/h1-30H.

What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline?

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline is sourced from PubChem (CID 142621894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).